2-butoxy-N-{[3-(2-phenoxyethoxy)phenyl]methyl}aniline

• ChemBase ID: 29574
• Molecular Formular: C25H29NO3
• Molecular Mass: 391.50266
• Monoisotopic Mass: 391.21474379
• SMILES: N(c1c(OCCCC)cccc1)Cc1cc(OCCOc2ccccc2)ccc1
• Canonical SMILES: CCCCOc1ccccc1NCc1cccc(c1)OCCOc1ccccc1
• InChI: InChI=1S/C25H29NO3/c1-2-3-16-29-25-15-8-7-14-24(25)26-20-21-10-9-13-23(19-21)28-18-17-27-22-11-5-4-6-12-22/h4-15,19,26H,2-3,16-18,20H2,1H3
• InChIKey: VZSZBHDZMWFDGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butoxy-N-{[3-(2-phenoxyethoxy)phenyl]methyl}aniline
• IUPAC Traditional name: 2-butoxy-N-{[3-(2-phenoxyethoxy)phenyl]methyl}aniline
• Synonyms: 2-Butoxy-N-[3-(2-phenoxyethoxy)benzyl]aniline

Database IDs

• MDL Number: MFCD10688169
• PubChem SID: 160992881
• PubChem CID: 28308919

CALCULATED PROPERTIES

• Acid pKa: 19.012222
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.7995496
• LogD (pH = 7.4): 5.8227987
• Log P: 5.823103
• Molar Refractivity: 118.2166 cm^3
• Polarizability: 45.601448 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false